USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 207 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00741) USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= -0.5 K(o=-0.5,f=-3.6!) USER MOD Single : A 23 SER OG : rot -37:sc= 0.0342 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 32 N CYS A 3 18.445 20.234 29.820 1.00 20.00 N ATOM 33 CA CYS A 3 19.554 20.739 29.013 1.00 20.00 C ATOM 34 C CYS A 3 20.341 21.832 29.767 1.00 20.00 C ATOM 35 O CYS A 3 21.567 21.750 29.861 1.00 20.00 O ATOM 36 CB CYS A 3 19.006 21.251 27.666 1.00 20.00 C ATOM 37 SG CYS A 3 20.192 21.438 26.321 1.00 20.00 S ATOM 0 HA CYS A 3 20.258 19.930 28.819 1.00 20.00 H new ATOM 0 HB2 CYS A 3 18.224 20.567 27.336 1.00 20.00 H new ATOM 0 HB3 CYS A 3 18.533 22.218 27.838 1.00 20.00 H new ATOM 42 N VAL A 4 19.632 22.815 30.349 1.00 20.00 N ATOM 43 CA VAL A 4 20.215 23.927 31.104 1.00 20.00 C ATOM 44 C VAL A 4 20.785 23.455 32.452 1.00 20.00 C ATOM 45 O VAL A 4 21.847 23.924 32.853 1.00 20.00 O ATOM 46 CB VAL A 4 19.153 25.034 31.311 1.00 20.00 C ATOM 47 CG1 VAL A 4 19.795 26.278 31.947 1.00 20.00 C ATOM 48 CG2 VAL A 4 18.459 25.460 30.000 1.00 20.00 C ATOM 0 H VAL A 4 18.614 22.855 30.304 1.00 20.00 H new ATOM 0 HA VAL A 4 21.045 24.335 30.528 1.00 20.00 H new ATOM 0 HB VAL A 4 18.397 24.606 31.969 1.00 20.00 H new ATOM 0 HG11 VAL A 4 19.036 27.048 32.087 1.00 20.00 H new ATOM 0 HG12 VAL A 4 20.224 26.012 32.913 1.00 20.00 H new ATOM 0 HG13 VAL A 4 20.580 26.657 31.293 1.00 20.00 H new ATOM 0 HG21 VAL A 4 17.726 26.238 30.213 1.00 20.00 H new ATOM 0 HG22 VAL A 4 19.203 25.843 29.302 1.00 20.00 H new ATOM 0 HG23 VAL A 4 17.957 24.600 29.558 1.00 20.00 H new ATOM 58 N SER A 5 20.097 22.529 33.142 1.00 20.00 N ATOM 59 CA SER A 5 20.492 21.998 34.448 1.00 20.00 C ATOM 60 C SER A 5 21.772 21.148 34.378 1.00 20.00 C ATOM 61 O SER A 5 22.581 21.185 35.307 1.00 20.00 O ATOM 62 CB SER A 5 19.326 21.186 35.023 1.00 20.00 C ATOM 63 OG SER A 5 19.610 20.752 36.341 1.00 20.00 O ATOM 0 H SER A 5 19.229 22.122 32.793 1.00 20.00 H new ATOM 0 HA SER A 5 20.723 22.837 35.104 1.00 20.00 H new ATOM 0 HB2 SER A 5 18.421 21.793 35.024 1.00 20.00 H new ATOM 0 HB3 SER A 5 19.131 20.323 34.386 1.00 20.00 H new ATOM 0 HG SER A 5 18.851 20.238 36.687 1.00 20.00 H new ATOM 69 N LYS A 6 21.993 20.440 33.259 1.00 20.00 N ATOM 70 CA LYS A 6 23.236 19.735 32.939 1.00 20.00 C ATOM 71 C LYS A 6 24.395 20.699 32.621 1.00 20.00 C ATOM 72 O LYS A 6 25.544 20.259 32.584 1.00 20.00 O ATOM 73 CB LYS A 6 22.998 18.799 31.738 1.00 20.00 C ATOM 74 CG LYS A 6 22.114 17.580 32.025 1.00 20.00 C ATOM 75 CD LYS A 6 22.817 16.507 32.871 1.00 20.00 C ATOM 76 CE LYS A 6 22.011 15.207 32.915 1.00 20.00 C ATOM 77 NZ LYS A 6 20.689 15.381 33.542 1.00 20.00 N ATOM 0 H LYS A 6 21.286 20.342 32.531 1.00 20.00 H new ATOM 0 HA LYS A 6 23.524 19.161 33.820 1.00 20.00 H new ATOM 0 HB2 LYS A 6 22.543 19.376 30.933 1.00 20.00 H new ATOM 0 HB3 LYS A 6 23.964 18.449 31.373 1.00 20.00 H new ATOM 0 HG2 LYS A 6 21.212 17.907 32.542 1.00 20.00 H new ATOM 0 HG3 LYS A 6 21.797 17.138 31.080 1.00 20.00 H new ATOM 0 HD2 LYS A 6 23.806 16.309 32.459 1.00 20.00 H new ATOM 0 HD3 LYS A 6 22.963 16.880 33.885 1.00 20.00 H new ATOM 0 HE2 LYS A 6 21.881 14.830 31.901 1.00 20.00 H new ATOM 0 HE3 LYS A 6 22.574 14.453 33.466 1.00 20.00 H new ATOM 0 HZ1 LYS A 6 20.205 14.462 33.593 1.00 20.00 H new ATOM 0 HZ2 LYS A 6 20.808 15.763 34.502 1.00 20.00 H new ATOM 0 HZ3 LYS A 6 20.120 16.041 32.975 1.00 20.00 H new ATOM 91 N GLY A 7 24.112 21.995 32.405 1.00 20.00 N ATOM 92 CA GLY A 7 25.094 23.040 32.131 1.00 20.00 C ATOM 93 C GLY A 7 25.288 23.344 30.640 1.00 20.00 C ATOM 94 O GLY A 7 26.107 24.202 30.312 1.00 20.00 O ATOM 0 H GLY A 7 23.156 22.349 32.418 1.00 20.00 H new ATOM 0 HA2 GLY A 7 24.787 23.954 32.640 1.00 20.00 H new ATOM 0 HA3 GLY A 7 26.052 22.744 32.558 1.00 20.00 H new ATOM 98 N PHE A 8 24.562 22.658 29.743 1.00 20.00 N ATOM 99 CA PHE A 8 24.600 22.895 28.300 1.00 20.00 C ATOM 100 C PHE A 8 23.760 24.117 27.904 1.00 20.00 C ATOM 101 O PHE A 8 23.033 24.689 28.718 1.00 20.00 O ATOM 102 CB PHE A 8 24.119 21.637 27.560 1.00 20.00 C ATOM 103 CG PHE A 8 24.958 20.407 27.839 1.00 20.00 C ATOM 104 CD1 PHE A 8 26.293 20.357 27.400 1.00 20.00 C ATOM 105 CD2 PHE A 8 24.402 19.303 28.508 1.00 20.00 C ATOM 106 CE1 PHE A 8 27.072 19.210 27.630 1.00 20.00 C ATOM 107 CE2 PHE A 8 25.188 18.163 28.755 1.00 20.00 C ATOM 108 CZ PHE A 8 26.522 18.114 28.315 1.00 20.00 C ATOM 0 H PHE A 8 23.922 21.910 30.010 1.00 20.00 H new ATOM 0 HA PHE A 8 25.630 23.109 28.013 1.00 20.00 H new ATOM 0 HB2 PHE A 8 23.086 21.433 27.842 1.00 20.00 H new ATOM 0 HB3 PHE A 8 24.123 21.833 26.488 1.00 20.00 H new ATOM 0 HD1 PHE A 8 26.721 21.203 26.884 1.00 20.00 H new ATOM 0 HD2 PHE A 8 23.372 19.330 28.832 1.00 20.00 H new ATOM 0 HE1 PHE A 8 28.093 19.171 27.280 1.00 20.00 H new ATOM 0 HE2 PHE A 8 24.765 17.322 29.285 1.00 20.00 H new ATOM 0 HZ PHE A 8 27.122 17.236 28.503 1.00 20.00 H new ATOM 118 N GLY A 9 23.878 24.510 26.630 1.00 20.00 N ATOM 119 CA GLY A 9 23.209 25.659 26.043 1.00 20.00 C ATOM 120 C GLY A 9 21.854 25.295 25.444 1.00 20.00 C ATOM 121 O GLY A 9 21.442 24.135 25.415 1.00 20.00 O ATOM 0 H GLY A 9 24.466 24.012 25.961 1.00 20.00 H new ATOM 0 HA2 GLY A 9 23.073 26.426 26.805 1.00 20.00 H new ATOM 0 HA3 GLY A 9 23.843 26.089 25.268 1.00 20.00 H new ATOM 125 N CYS A 10 21.163 26.328 24.953 1.00 20.00 N ATOM 126 CA CYS A 10 19.861 26.217 24.307 1.00 20.00 C ATOM 127 C CYS A 10 19.835 27.198 23.125 1.00 20.00 C ATOM 128 O CYS A 10 18.981 28.083 23.052 1.00 20.00 O ATOM 129 CB CYS A 10 18.762 26.453 25.362 1.00 20.00 C ATOM 130 SG CYS A 10 17.136 25.755 24.971 1.00 20.00 S ATOM 0 H CYS A 10 21.507 27.287 24.997 1.00 20.00 H new ATOM 0 HA CYS A 10 19.674 25.224 23.897 1.00 20.00 H new ATOM 0 HB2 CYS A 10 19.098 26.034 26.310 1.00 20.00 H new ATOM 0 HB3 CYS A 10 18.650 27.527 25.510 1.00 20.00 H new ATOM 135 N LEU A 11 20.811 27.044 22.213 1.00 20.00 N ATOM 136 CA LEU A 11 21.017 27.887 21.036 1.00 20.00 C ATOM 137 C LEU A 11 19.773 27.920 20.138 1.00 20.00 C ATOM 138 O LEU A 11 18.975 26.980 20.155 1.00 20.00 O ATOM 139 CB LEU A 11 22.221 27.359 20.218 1.00 20.00 C ATOM 140 CG LEU A 11 23.594 27.765 20.790 1.00 20.00 C ATOM 141 CD1 LEU A 11 24.737 26.932 20.184 1.00 20.00 C ATOM 142 CD2 LEU A 11 23.920 29.269 20.712 1.00 20.00 C ATOM 0 H LEU A 11 21.502 26.297 22.284 1.00 20.00 H new ATOM 0 HA LEU A 11 21.214 28.901 21.385 1.00 20.00 H new ATOM 0 HB2 LEU A 11 22.166 26.271 20.170 1.00 20.00 H new ATOM 0 HB3 LEU A 11 22.142 27.727 19.195 1.00 20.00 H new ATOM 0 HG LEU A 11 23.511 27.542 21.854 1.00 20.00 H new ATOM 0 HD11 LEU A 11 25.687 27.250 20.614 1.00 20.00 H new ATOM 0 HD12 LEU A 11 24.574 25.877 20.404 1.00 20.00 H new ATOM 0 HD13 LEU A 11 24.761 27.078 19.104 1.00 20.00 H new ATOM 0 HD21 LEU A 11 24.906 29.450 21.140 1.00 20.00 H new ATOM 0 HD22 LEU A 11 23.912 29.590 19.670 1.00 20.00 H new ATOM 0 HD23 LEU A 11 23.173 29.833 21.271 1.00 20.00 H new ATOM 154 N PRO A 12 19.626 28.968 19.302 1.00 20.00 N ATOM 155 CA PRO A 12 18.565 29.042 18.309 1.00 20.00 C ATOM 156 C PRO A 12 18.772 27.979 17.220 1.00 20.00 C ATOM 157 O PRO A 12 19.839 27.371 17.114 1.00 20.00 O ATOM 158 CB PRO A 12 18.625 30.478 17.763 1.00 20.00 C ATOM 159 CG PRO A 12 20.074 30.868 17.923 1.00 20.00 C ATOM 160 CD PRO A 12 20.508 30.123 19.192 1.00 20.00 C ATOM 0 HA PRO A 12 17.580 28.834 18.726 1.00 20.00 H new ATOM 0 HB2 PRO A 12 18.313 30.522 16.720 1.00 20.00 H new ATOM 0 HB3 PRO A 12 17.968 31.145 18.321 1.00 20.00 H new ATOM 0 HG2 PRO A 12 20.668 30.569 17.059 1.00 20.00 H new ATOM 0 HG3 PRO A 12 20.190 31.946 18.031 1.00 20.00 H new ATOM 0 HD2 PRO A 12 21.551 29.813 19.125 1.00 20.00 H new ATOM 0 HD3 PRO A 12 20.422 30.764 20.069 1.00 20.00 H new ATOM 168 N GLN A 13 17.743 27.763 16.392 1.00 20.00 N ATOM 169 CA GLN A 13 17.755 26.753 15.333 1.00 20.00 C ATOM 170 C GLN A 13 18.844 27.022 14.275 1.00 20.00 C ATOM 171 O GLN A 13 19.279 26.086 13.606 1.00 20.00 O ATOM 172 CB GLN A 13 16.365 26.690 14.682 1.00 20.00 C ATOM 173 CG GLN A 13 15.254 26.259 15.664 1.00 20.00 C ATOM 174 CD GLN A 13 13.880 26.281 14.998 1.00 20.00 C ATOM 175 OE1 GLN A 13 13.307 27.347 14.789 1.00 20.00 O ATOM 176 NE2 GLN A 13 13.332 25.114 14.666 1.00 20.00 N ATOM 0 H GLN A 13 16.871 28.291 16.441 1.00 20.00 H new ATOM 0 HA GLN A 13 17.997 25.791 15.784 1.00 20.00 H new ATOM 0 HB2 GLN A 13 16.118 27.669 14.271 1.00 20.00 H new ATOM 0 HB3 GLN A 13 16.393 25.991 13.846 1.00 20.00 H new ATOM 0 HG2 GLN A 13 15.464 25.256 16.035 1.00 20.00 H new ATOM 0 HG3 GLN A 13 15.252 26.924 16.527 1.00 20.00 H new ATOM 0 HE21 GLN A 13 13.832 24.245 14.852 1.00 20.00 H new ATOM 0 HE22 GLN A 13 12.412 25.089 14.226 1.00 20.00 H new ATOM 185 N SER A 14 19.308 28.278 14.158 1.00 20.00 N ATOM 186 CA SER A 14 20.375 28.726 13.261 1.00 20.00 C ATOM 187 C SER A 14 21.800 28.537 13.820 1.00 20.00 C ATOM 188 O SER A 14 22.752 28.630 13.045 1.00 20.00 O ATOM 189 CB SER A 14 20.124 30.196 12.913 1.00 20.00 C ATOM 190 OG SER A 14 20.116 31.012 14.068 1.00 20.00 O ATOM 0 H SER A 14 18.927 29.042 14.716 1.00 20.00 H new ATOM 0 HA SER A 14 20.338 28.095 12.373 1.00 20.00 H new ATOM 0 HB2 SER A 14 20.896 30.544 12.226 1.00 20.00 H new ATOM 0 HB3 SER A 14 19.170 30.290 12.394 1.00 20.00 H new ATOM 0 HG SER A 14 19.955 31.943 13.809 1.00 20.00 H new ATOM 196 N ASP A 15 21.957 28.240 15.124 1.00 20.00 N ATOM 197 CA ASP A 15 23.244 27.952 15.780 1.00 20.00 C ATOM 198 C ASP A 15 23.328 26.521 16.334 1.00 20.00 C ATOM 199 O ASP A 15 24.393 26.121 16.806 1.00 20.00 O ATOM 200 CB ASP A 15 23.549 28.982 16.885 1.00 20.00 C ATOM 201 CG ASP A 15 24.832 29.754 16.582 1.00 20.00 C ATOM 202 OD1 ASP A 15 25.922 29.218 16.883 1.00 20.00 O ATOM 203 OD2 ASP A 15 24.714 30.872 16.036 1.00 20.00 O ATOM 0 H ASP A 15 21.167 28.193 15.768 1.00 20.00 H new ATOM 0 HA ASP A 15 24.006 28.035 15.005 1.00 20.00 H new ATOM 0 HB2 ASP A 15 22.716 29.678 16.977 1.00 20.00 H new ATOM 0 HB3 ASP A 15 23.646 28.473 17.844 1.00 20.00 H new ATOM 208 N CYS A 16 22.235 25.750 16.249 1.00 20.00 N ATOM 209 CA CYS A 16 22.138 24.379 16.725 1.00 20.00 C ATOM 210 C CYS A 16 21.884 23.453 15.523 1.00 20.00 C ATOM 211 O CYS A 16 20.735 23.087 15.270 1.00 20.00 O ATOM 212 CB CYS A 16 21.055 24.315 17.818 1.00 20.00 C ATOM 213 SG CYS A 16 20.778 22.707 18.617 1.00 20.00 S ATOM 0 H CYS A 16 21.367 26.084 15.830 1.00 20.00 H new ATOM 0 HA CYS A 16 23.064 24.034 17.186 1.00 20.00 H new ATOM 0 HB2 CYS A 16 21.313 25.037 18.592 1.00 20.00 H new ATOM 0 HB3 CYS A 16 20.112 24.641 17.379 1.00 20.00 H new ATOM 218 N PRO A 17 22.935 23.083 14.758 1.00 20.00 N ATOM 219 CA PRO A 17 22.833 22.149 13.639 1.00 20.00 C ATOM 220 C PRO A 17 22.611 20.710 14.121 1.00 20.00 C ATOM 221 O PRO A 17 22.739 20.410 15.310 1.00 20.00 O ATOM 222 CB PRO A 17 24.155 22.286 12.876 1.00 20.00 C ATOM 223 CG PRO A 17 25.149 22.670 13.961 1.00 20.00 C ATOM 224 CD PRO A 17 24.310 23.555 14.882 1.00 20.00 C ATOM 0 HA PRO A 17 21.976 22.377 13.005 1.00 20.00 H new ATOM 0 HB2 PRO A 17 24.435 21.353 12.386 1.00 20.00 H new ATOM 0 HB3 PRO A 17 24.094 23.048 12.099 1.00 20.00 H new ATOM 0 HG2 PRO A 17 25.538 21.796 14.483 1.00 20.00 H new ATOM 0 HG3 PRO A 17 26.007 23.206 13.554 1.00 20.00 H new ATOM 0 HD2 PRO A 17 24.655 23.481 15.913 1.00 20.00 H new ATOM 0 HD3 PRO A 17 24.389 24.603 14.593 1.00 20.00 H new ATOM 232 N GLN A 18 22.314 19.822 13.163 1.00 20.00 N ATOM 233 CA GLN A 18 22.097 18.392 13.364 1.00 20.00 C ATOM 234 C GLN A 18 23.311 17.690 13.995 1.00 20.00 C ATOM 235 O GLN A 18 23.137 16.709 14.717 1.00 20.00 O ATOM 236 CB GLN A 18 21.736 17.725 12.024 1.00 20.00 C ATOM 237 CG GLN A 18 20.554 18.373 11.275 1.00 20.00 C ATOM 238 CD GLN A 18 20.916 19.558 10.367 1.00 20.00 C ATOM 239 OE1 GLN A 18 22.073 19.951 10.232 1.00 20.00 O ATOM 240 NE2 GLN A 18 19.908 20.149 9.730 1.00 20.00 N ATOM 0 H GLN A 18 22.215 20.098 12.186 1.00 20.00 H new ATOM 0 HA GLN A 18 21.270 18.287 14.066 1.00 20.00 H new ATOM 0 HB2 GLN A 18 22.613 17.745 11.377 1.00 20.00 H new ATOM 0 HB3 GLN A 18 21.500 16.677 12.208 1.00 20.00 H new ATOM 0 HG2 GLN A 18 20.068 17.609 10.669 1.00 20.00 H new ATOM 0 HG3 GLN A 18 19.823 18.711 12.009 1.00 20.00 H new ATOM 0 HE21 GLN A 18 18.955 19.808 9.856 1.00 20.00 H new ATOM 0 HE22 GLN A 18 20.088 20.943 9.116 1.00 20.00 H new ATOM 249 N GLU A 19 24.525 18.208 13.752 1.00 20.00 N ATOM 250 CA GLU A 19 25.779 17.687 14.294 1.00 20.00 C ATOM 251 C GLU A 19 25.938 17.999 15.787 1.00 20.00 C ATOM 252 O GLU A 19 26.415 17.146 16.538 1.00 20.00 O ATOM 253 CB GLU A 19 26.967 18.295 13.526 1.00 20.00 C ATOM 254 CG GLU A 19 26.992 17.915 12.040 1.00 20.00 C ATOM 255 CD GLU A 19 28.213 18.514 11.343 1.00 20.00 C ATOM 256 OE1 GLU A 19 29.264 17.836 11.339 1.00 20.00 O ATOM 257 OE2 GLU A 19 28.087 19.648 10.827 1.00 20.00 O ATOM 0 H GLU A 19 24.660 19.024 13.155 1.00 20.00 H new ATOM 0 HA GLU A 19 25.759 16.604 14.176 1.00 20.00 H new ATOM 0 HB2 GLU A 19 26.930 19.381 13.615 1.00 20.00 H new ATOM 0 HB3 GLU A 19 27.897 17.969 13.992 1.00 20.00 H new ATOM 0 HG2 GLU A 19 27.007 16.830 11.938 1.00 20.00 H new ATOM 0 HG3 GLU A 19 26.082 18.268 11.555 1.00 20.00 H new ATOM 264 N ALA A 20 25.555 19.211 16.215 1.00 20.00 N ATOM 265 CA ALA A 20 25.768 19.706 17.571 1.00 20.00 C ATOM 266 C ALA A 20 24.725 19.208 18.589 1.00 20.00 C ATOM 267 O ALA A 20 24.884 19.475 19.781 1.00 20.00 O ATOM 268 CB ALA A 20 25.799 21.237 17.537 1.00 20.00 C ATOM 0 H ALA A 20 25.080 19.883 15.612 1.00 20.00 H new ATOM 0 HA ALA A 20 26.721 19.306 17.916 1.00 20.00 H new ATOM 0 HB1 ALA A 20 25.958 21.620 18.545 1.00 20.00 H new ATOM 0 HB2 ALA A 20 26.611 21.570 16.890 1.00 20.00 H new ATOM 0 HB3 ALA A 20 24.851 21.612 17.152 1.00 20.00 H new ATOM 274 N ARG A 21 23.679 18.488 18.153 1.00 20.00 N ATOM 275 CA ARG A 21 22.633 17.954 19.029 1.00 20.00 C ATOM 276 C ARG A 21 23.217 16.965 20.038 1.00 20.00 C ATOM 277 O ARG A 21 24.078 16.151 19.697 1.00 20.00 O ATOM 278 CB ARG A 21 21.579 17.241 18.170 1.00 20.00 C ATOM 279 CG ARG A 21 20.930 18.162 17.127 1.00 20.00 C ATOM 280 CD ARG A 21 19.709 17.496 16.495 1.00 20.00 C ATOM 281 NE ARG A 21 19.020 18.445 15.621 1.00 20.00 N ATOM 282 CZ ARG A 21 17.930 18.217 14.879 1.00 20.00 C ATOM 283 NH1 ARG A 21 17.348 17.017 14.834 1.00 20.00 N ATOM 284 NH2 ARG A 21 17.407 19.218 14.174 1.00 20.00 N ATOM 0 H ARG A 21 23.538 18.259 17.169 1.00 20.00 H new ATOM 0 HA ARG A 21 22.181 18.779 19.579 1.00 20.00 H new ATOM 0 HB2 ARG A 21 22.044 16.397 17.661 1.00 20.00 H new ATOM 0 HB3 ARG A 21 20.804 16.834 18.820 1.00 20.00 H new ATOM 0 HG2 ARG A 21 20.635 19.100 17.598 1.00 20.00 H new ATOM 0 HG3 ARG A 21 21.656 18.409 16.352 1.00 20.00 H new ATOM 0 HD2 ARG A 21 20.017 16.620 15.924 1.00 20.00 H new ATOM 0 HD3 ARG A 21 19.031 17.147 17.274 1.00 20.00 H new ATOM 0 HE ARG A 21 19.414 19.385 15.572 1.00 20.00 H new ATOM 0 HH11 ARG A 21 17.733 16.243 15.375 1.00 20.00 H new ATOM 0 HH12 ARG A 21 16.518 16.874 14.259 1.00 20.00 H new ATOM 0 HH21 ARG A 21 17.837 20.142 14.204 1.00 20.00 H new ATOM 0 HH22 ARG A 21 16.576 19.060 13.603 1.00 20.00 H new ATOM 298 N LEU A 22 22.722 17.031 21.281 1.00 20.00 N ATOM 299 CA LEU A 22 23.078 16.080 22.328 1.00 20.00 C ATOM 300 C LEU A 22 22.355 14.735 22.113 1.00 20.00 C ATOM 301 O LEU A 22 21.482 14.589 21.251 1.00 20.00 O ATOM 302 CB LEU A 22 22.735 16.712 23.698 1.00 20.00 C ATOM 303 CG LEU A 22 23.940 17.542 24.216 1.00 20.00 C ATOM 304 CD1 LEU A 22 23.452 18.648 25.171 1.00 20.00 C ATOM 305 CD2 LEU A 22 24.966 16.634 24.934 1.00 20.00 C ATOM 0 H LEU A 22 22.063 17.748 21.584 1.00 20.00 H new ATOM 0 HA LEU A 22 24.146 15.865 22.296 1.00 20.00 H new ATOM 0 HB2 LEU A 22 21.857 17.351 23.604 1.00 20.00 H new ATOM 0 HB3 LEU A 22 22.485 15.931 24.416 1.00 20.00 H new ATOM 0 HG LEU A 22 24.431 18.003 23.359 1.00 20.00 H new ATOM 0 HD11 LEU A 22 24.306 19.224 25.528 1.00 20.00 H new ATOM 0 HD12 LEU A 22 22.765 19.308 24.642 1.00 20.00 H new ATOM 0 HD13 LEU A 22 22.939 18.196 26.020 1.00 20.00 H new ATOM 0 HD21 LEU A 22 25.801 17.238 25.288 1.00 20.00 H new ATOM 0 HD22 LEU A 22 24.487 16.144 25.782 1.00 20.00 H new ATOM 0 HD23 LEU A 22 25.333 15.879 24.239 1.00 20.00 H new ATOM 317 N SER A 23 22.725 13.746 22.937 1.00 20.00 N ATOM 318 CA SER A 23 22.081 12.427 22.991 1.00 20.00 C ATOM 319 C SER A 23 20.632 12.493 23.519 1.00 20.00 C ATOM 320 O SER A 23 19.874 11.532 23.374 1.00 20.00 O ATOM 321 CB SER A 23 22.941 11.496 23.854 1.00 20.00 C ATOM 322 OG SER A 23 22.470 10.162 23.822 1.00 20.00 O ATOM 0 H SER A 23 23.496 13.842 23.598 1.00 20.00 H new ATOM 0 HA SER A 23 22.010 12.037 21.976 1.00 20.00 H new ATOM 0 HB2 SER A 23 23.972 11.525 23.503 1.00 20.00 H new ATOM 0 HB3 SER A 23 22.944 11.855 24.883 1.00 20.00 H new ATOM 0 HG SER A 23 21.490 10.161 23.801 1.00 20.00 H new ATOM 328 N TYR A 24 20.236 13.639 24.093 1.00 20.00 N ATOM 329 CA TYR A 24 18.928 13.929 24.663 1.00 20.00 C ATOM 330 C TYR A 24 18.499 15.370 24.344 1.00 20.00 C ATOM 331 O TYR A 24 19.315 16.202 23.941 1.00 20.00 O ATOM 332 CB TYR A 24 18.963 13.648 26.177 1.00 20.00 C ATOM 333 CG TYR A 24 20.239 14.021 26.914 1.00 20.00 C ATOM 334 CD1 TYR A 24 20.669 15.350 26.993 1.00 20.00 C ATOM 335 CD2 TYR A 24 21.008 12.998 27.527 1.00 20.00 C ATOM 336 CE1 TYR A 24 21.855 15.675 27.686 1.00 20.00 C ATOM 337 CE2 TYR A 24 22.183 13.308 28.212 1.00 20.00 C ATOM 338 CZ TYR A 24 22.605 14.665 28.304 1.00 20.00 C ATOM 339 OH TYR A 24 23.764 14.973 28.952 1.00 20.00 O ATOM 0 H TYR A 24 20.869 14.435 24.172 1.00 20.00 H new ATOM 0 HA TYR A 24 18.177 13.279 24.214 1.00 20.00 H new ATOM 0 HB2 TYR A 24 18.134 14.183 26.641 1.00 20.00 H new ATOM 0 HB3 TYR A 24 18.781 12.584 26.329 1.00 20.00 H new ATOM 0 HD1 TYR A 24 20.091 16.131 26.522 1.00 20.00 H new ATOM 0 HD2 TYR A 24 20.681 11.971 27.463 1.00 20.00 H new ATOM 0 HE1 TYR A 24 22.185 16.702 27.740 1.00 20.00 H new ATOM 0 HE2 TYR A 24 22.769 12.524 28.669 1.00 20.00 H new ATOM 0 HH TYR A 24 24.157 14.156 29.325 1.00 20.00 H new ATOM 349 N GLY A 25 17.204 15.653 24.554 1.00 20.00 N ATOM 350 CA GLY A 25 16.529 16.895 24.182 1.00 20.00 C ATOM 351 C GLY A 25 15.837 17.508 25.395 1.00 20.00 C ATOM 352 O GLY A 25 14.662 17.235 25.635 1.00 20.00 O ATOM 0 H GLY A 25 16.576 14.990 25.008 1.00 20.00 H new ATOM 0 HA2 GLY A 25 17.252 17.601 23.773 1.00 20.00 H new ATOM 0 HA3 GLY A 25 15.797 16.698 23.399 1.00 20.00 H new ATOM 356 N GLY A 26 16.585 18.314 26.162 1.00 20.00 N ATOM 357 CA GLY A 26 16.144 18.898 27.426 1.00 20.00 C ATOM 358 C GLY A 26 15.618 20.338 27.343 1.00 20.00 C ATOM 359 O GLY A 26 15.265 20.893 28.381 1.00 20.00 O ATOM 0 H GLY A 26 17.536 18.581 25.910 1.00 20.00 H new ATOM 0 HA2 GLY A 26 15.359 18.267 27.843 1.00 20.00 H new ATOM 0 HA3 GLY A 26 16.978 18.875 28.127 1.00 20.00 H new ATOM 363 N CYS A 27 15.576 20.931 26.139 1.00 20.00 N ATOM 364 CA CYS A 27 14.912 22.206 25.862 1.00 20.00 C ATOM 365 C CYS A 27 13.508 21.975 25.281 1.00 20.00 C ATOM 366 O CYS A 27 13.101 20.850 24.998 1.00 20.00 O ATOM 367 CB CYS A 27 15.782 23.048 24.905 1.00 20.00 C ATOM 368 SG CYS A 27 17.226 23.834 25.663 1.00 20.00 S ATOM 0 H CYS A 27 16.015 20.523 25.314 1.00 20.00 H new ATOM 0 HA CYS A 27 14.792 22.755 26.796 1.00 20.00 H new ATOM 0 HB2 CYS A 27 16.123 22.408 24.091 1.00 20.00 H new ATOM 0 HB3 CYS A 27 15.158 23.823 24.460 1.00 20.00 H new ATOM 373 N SER A 28 12.763 23.072 25.099 1.00 20.00 N ATOM 374 CA SER A 28 11.388 23.065 24.584 1.00 20.00 C ATOM 375 C SER A 28 11.343 23.131 23.049 1.00 20.00 C ATOM 376 O SER A 28 10.264 23.017 22.466 1.00 20.00 O ATOM 377 CB SER A 28 10.601 24.237 25.187 1.00 20.00 C ATOM 378 OG SER A 28 10.503 24.105 26.587 1.00 20.00 O ATOM 0 H SER A 28 13.106 24.009 25.310 1.00 20.00 H new ATOM 0 HA SER A 28 10.929 22.122 24.881 1.00 20.00 H new ATOM 0 HB2 SER A 28 11.093 25.177 24.939 1.00 20.00 H new ATOM 0 HB3 SER A 28 9.603 24.274 24.750 1.00 20.00 H new ATOM 0 HG SER A 28 10.000 24.862 26.953 1.00 20.00 H new ATOM 384 N THR A 29 12.510 23.291 22.402 1.00 20.00 N ATOM 385 CA THR A 29 12.687 23.289 20.956 1.00 20.00 C ATOM 386 C THR A 29 13.936 22.484 20.572 1.00 20.00 C ATOM 387 O THR A 29 13.817 21.490 19.856 1.00 20.00 O ATOM 388 CB THR A 29 12.648 24.732 20.388 1.00 20.00 C ATOM 389 OG1 THR A 29 12.978 24.708 19.018 1.00 20.00 O ATOM 390 CG2 THR A 29 13.552 25.753 21.096 1.00 20.00 C ATOM 0 H THR A 29 13.388 23.431 22.902 1.00 20.00 H new ATOM 0 HA THR A 29 11.849 22.777 20.483 1.00 20.00 H new ATOM 0 HB THR A 29 11.627 25.072 20.563 1.00 20.00 H new ATOM 0 HG1 THR A 29 12.952 25.620 18.659 1.00 20.00 H new ATOM 0 HG21 THR A 29 13.446 26.727 20.617 1.00 20.00 H new ATOM 0 HG22 THR A 29 13.262 25.830 22.144 1.00 20.00 H new ATOM 0 HG23 THR A 29 14.590 25.427 21.030 1.00 20.00 H new ATOM 398 N VAL A 30 15.126 22.893 21.026 1.00 20.00 N ATOM 399 CA VAL A 30 16.413 22.327 20.602 1.00 20.00 C ATOM 400 C VAL A 30 17.457 22.439 21.721 1.00 20.00 C ATOM 401 O VAL A 30 17.601 23.494 22.337 1.00 20.00 O ATOM 402 CB VAL A 30 16.938 22.989 19.307 1.00 20.00 C ATOM 403 CG1 VAL A 30 16.147 22.550 18.064 1.00 20.00 C ATOM 404 CG2 VAL A 30 16.981 24.517 19.323 1.00 20.00 C ATOM 0 H VAL A 30 15.224 23.641 21.712 1.00 20.00 H new ATOM 0 HA VAL A 30 16.242 21.272 20.387 1.00 20.00 H new ATOM 0 HB VAL A 30 17.967 22.633 19.258 1.00 20.00 H new ATOM 0 HG11 VAL A 30 16.554 23.042 17.181 1.00 20.00 H new ATOM 0 HG12 VAL A 30 16.226 21.469 17.946 1.00 20.00 H new ATOM 0 HG13 VAL A 30 15.099 22.827 18.183 1.00 20.00 H new ATOM 0 HG21 VAL A 30 17.364 24.880 18.369 1.00 20.00 H new ATOM 0 HG22 VAL A 30 15.976 24.908 19.483 1.00 20.00 H new ATOM 0 HG23 VAL A 30 17.634 24.854 20.128 1.00 20.00 H new ATOM 414 N CYS A 31 18.209 21.351 21.936 1.00 20.00 N ATOM 415 CA CYS A 31 19.274 21.214 22.922 1.00 20.00 C ATOM 416 C CYS A 31 20.588 20.882 22.201 1.00 20.00 C ATOM 417 O CYS A 31 20.719 19.818 21.592 1.00 20.00 O ATOM 418 CB CYS A 31 18.880 20.093 23.931 1.00 20.00 C ATOM 419 SG CYS A 31 20.048 19.714 25.254 1.00 20.00 S ATOM 0 H CYS A 31 18.078 20.498 21.392 1.00 20.00 H new ATOM 0 HA CYS A 31 19.415 22.144 23.473 1.00 20.00 H new ATOM 0 HB2 CYS A 31 17.931 20.372 24.390 1.00 20.00 H new ATOM 0 HB3 CYS A 31 18.704 19.178 23.365 1.00 20.00 H new ATOM 424 N CYS A 32 21.556 21.801 22.286 1.00 20.00 N ATOM 425 CA CYS A 32 22.912 21.657 21.780 1.00 20.00 C ATOM 426 C CYS A 32 23.920 21.939 22.900 1.00 20.00 C ATOM 427 O CYS A 32 23.688 22.783 23.766 1.00 20.00 O ATOM 428 CB CYS A 32 23.131 22.616 20.609 1.00 20.00 C ATOM 429 SG CYS A 32 22.628 21.957 18.999 1.00 20.00 S ATOM 0 H CYS A 32 21.401 22.705 22.732 1.00 20.00 H new ATOM 0 HA CYS A 32 23.060 20.636 21.429 1.00 20.00 H new ATOM 0 HB2 CYS A 32 22.578 23.536 20.800 1.00 20.00 H new ATOM 0 HB3 CYS A 32 24.187 22.882 20.565 1.00 20.00 H new ATOM 434 N ASP A 33 25.059 21.238 22.862 1.00 20.00 N ATOM 435 CA ASP A 33 26.121 21.391 23.856 1.00 20.00 C ATOM 436 C ASP A 33 26.961 22.654 23.605 1.00 20.00 C ATOM 437 O ASP A 33 26.924 23.237 22.516 1.00 20.00 O ATOM 438 CB ASP A 33 26.970 20.111 23.911 1.00 20.00 C ATOM 439 CG ASP A 33 27.922 19.929 22.733 1.00 20.00 C ATOM 440 OD1 ASP A 33 27.465 19.382 21.707 1.00 20.00 O ATOM 441 OD2 ASP A 33 29.100 20.325 22.883 1.00 20.00 O ATOM 0 H ASP A 33 25.268 20.549 22.140 1.00 20.00 H new ATOM 0 HA ASP A 33 25.668 21.532 24.837 1.00 20.00 H new ATOM 0 HB2 ASP A 33 27.551 20.115 24.833 1.00 20.00 H new ATOM 0 HB3 ASP A 33 26.303 19.250 23.959 1.00 20.00 H new ATOM 446 N LEU A 34 27.741 23.043 24.624 1.00 20.00 N ATOM 447 CA LEU A 34 28.666 24.178 24.598 1.00 20.00 C ATOM 448 C LEU A 34 30.114 23.742 24.867 1.00 20.00 C ATOM 449 O LEU A 34 30.992 24.599 24.982 1.00 20.00 O ATOM 450 CB LEU A 34 28.217 25.253 25.609 1.00 20.00 C ATOM 451 CG LEU A 34 26.845 25.890 25.318 1.00 20.00 C ATOM 452 CD1 LEU A 34 26.498 26.851 26.465 1.00 20.00 C ATOM 453 CD2 LEU A 34 26.805 26.653 23.985 1.00 20.00 C ATOM 0 H LEU A 34 27.743 22.556 25.520 1.00 20.00 H new ATOM 0 HA LEU A 34 28.642 24.606 23.596 1.00 20.00 H new ATOM 0 HB2 LEU A 34 28.190 24.806 26.603 1.00 20.00 H new ATOM 0 HB3 LEU A 34 28.969 26.042 25.635 1.00 20.00 H new ATOM 0 HG LEU A 34 26.117 25.082 25.240 1.00 20.00 H new ATOM 0 HD11 LEU A 34 25.528 27.311 26.274 1.00 20.00 H new ATOM 0 HD12 LEU A 34 26.459 26.298 27.404 1.00 20.00 H new ATOM 0 HD13 LEU A 34 27.260 27.627 26.533 1.00 20.00 H new ATOM 0 HD21 LEU A 34 25.812 27.078 23.839 1.00 20.00 H new ATOM 0 HD22 LEU A 34 27.544 27.454 24.002 1.00 20.00 H new ATOM 0 HD23 LEU A 34 27.031 25.969 23.167 1.00 20.00 H new